A comparison of approaches to estimate the resonance energy
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Publication date
2010
Authors
Zielinski, M.L.
Havenith, R.W.A.
Jenneskens, Leonardus W.
van Lenthe, Joop H.
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Abstract
We discuss Ab Initio approaches to calculate the energy lowering (stabilisation) due to aromaticity. We compare the valence bond method and the block-localised wave function approaches to calculate the resonance energy. We conclude that the valence bond approach employs a Pauling–Wheland resonance energy and that the block-localised approach employs a delocalisation criterion. The latter is shown to be more basis set dependent in a series of illustrative calculations.
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Zielinski, M L, Havenith, R W A, Jenneskens, L W & van Lenthe, J H 2010, 'A comparison of approaches to estimate the resonance energy', Theoretical Chemistry Accounts, vol. 127, pp. 19-25. https://doi.org/10.1007/s00214-010-0793-8